(3S,4R)-3-cyclopropyl-N,N-dimethyl-4-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-amido}pyrrolidine-1-carboxamide

• ChemBase编号: 680837
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N[C@@H]1[C@H](CN(C(=O)N(C)C)C1)C1CC1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)N[C@H]1CN(C[C@@H]1C1CC1)C(=O)N(C)C
• InChI: InChI=1S/C18H28N6O2/c1-22(2)18(26)24-9-12(11-4-5-11)15(10-24)19-17(25)16-13-8-23(3)7-6-14(13)20-21-16/h11-12,15H,4-10H2,1-3H3,(H,19,25)(H,20,21)/t12-,15+/m1/s1
• InChIKey: KKCYJGFIWXCQPO-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-cyclopropyl-N,N-dimethyl-4-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-amido}pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4R)-3-cyclopropyl-N,N-dimethyl-4-{5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-amido}pyrrolidine-1-carboxamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[(dimethylamino)carbonyl]pyrrolidin-3-yl}-5-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.0072155
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.182761
• LogD (pH = 7.4): -0.733568
• Log P: -0.62713856
• 摩尔折射率: 100.2795 cm^3
• 极化性: 37.407955 Å^3
• 极化表面积: 84.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.79
• LOG S: -2.46
• 极化表面积: 84.57 Å^2
• 可自由旋转的化学键: 3