(3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}pyrrolidin-3-amine

• ChemBase编号: 605772
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1n[nH]c2c1CN(C)CC2
• InChI: InChI=1S/C21H29N5O2/c1-24(2)19-13-26(12-16(19)14-5-7-15(28-4)8-6-14)21(27)20-17-11-25(3)10-9-18(17)22-23-20/h5-8,16,19H,9-13H2,1-4H3,(H,22,23)/t16-,19+/m0/s1
• InChIKey: PIQBGBIGZSMBLV-QFBILLFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.913877
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3963628
• LogD (pH = 7.4): -0.23778021
• Log P: 0.8826953
• 摩尔折射率: 111.6457 cm^3
• 极化性: 42.01802 Å^3
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.5
• LOG S: -2.88
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 4