N-[(3R,4S)-4-cyclopropyl-1-(dimethylcarbamoyl)pyrrolidin-3-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 589916
• 分子式: C15H21N9O2
• 平均质量: 359.38634
• 单一同位素质量: 359.18182096
• SMILES: c1(c(C(=O)N[C@@H]2[C@H](CN(C(=O)N(C)C)C2)C2CC2)c[nH]n1)n1nnnc1
• Canonical SMILES: O=C(N1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1c[nH]nc1n1cnnn1)N(C)C
• InChI: InChI=1S/C15H21N9O2/c1-22(2)15(26)23-6-11(9-3-4-9)12(7-23)18-14(25)10-5-16-19-13(10)24-8-17-20-21-24/h5,8-9,11-12H,3-4,6-7H2,1-2H3,(H,16,19)(H,18,25)/t11-,12+/m1/s1
• InChIKey: AUWFGOLMTDYMBU-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(dimethylcarbamoyl)pyrrolidin-3-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(dimethylcarbamoyl)pyrrolidin-3-yl]-3-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[(dimethylamino)carbonyl]pyrrolidin-3-yl}-3-(1H-tetrazol-1-yl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.07051
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9616565
• LogD (pH = 7.4): -0.9616486
• Log P: -0.9616392
• 摩尔折射率: 96.0597 cm^3
• 极化性: 34.121918 Å^3
• 极化表面积: 124.93 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: 6
• 质子供体: 2
• Log P: -0.82
• LOG S: -2.43
• 极化表面积: 124.93 Å^2
• 可自由旋转的化学键: 4