3,3-dimethyl-1-[(3S,4R)-1-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-4-(propan-2-yl)pyrrolidin-3-yl]urea

• ChemBase编号: 358208
• 分子式: C18H30N6O2
• 平均质量: 362.4698
• 单一同位素质量: 362.24302423
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)N1C[C@H]([C@@H](C1)NC(=O)N(C)C)C(C)C
• InChI: InChI=1S/C18H30N6O2/c1-11(2)12-9-24(10-15(12)19-18(26)22(3)4)17(25)16-13-8-23(5)7-6-14(13)20-21-16/h11-12,15H,6-10H2,1-5H3,(H,19,26)(H,20,21)/t12-,15+/m0/s1
• InChIKey: AWZBGHTYYGKCHN-SWLSCSKDSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-[(3S,4R)-1-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-4-(propan-2-yl)pyrrolidin-3-yl]urea
• IUPAC传统名: 1-[(3S,4R)-4-isopropyl-1-{5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}pyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-{(3S*,4R*)-4-isopropyl-1-[(5-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)carbonyl]-3-pyrrolidinyl}-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 9.898473
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6466011
• LogD (pH = 7.4): -0.23886888
• Log P: -0.07135993
• 摩尔折射率: 102.0817 cm^3
• 极化性: 38.126057 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: -0.76
• LOG S: -2.5
• 极化表面积: 84.57 Å^2
• 可自由旋转的化学键: 3