N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 823283
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: C1(C(=O)N(Cc2n[nH]c(c2)C2CC2)C)CN(C(=O)C1)Cc1ncccc1
• Canonical SMILES: O=C(N(Cc1n[nH]c(c1)C1CC1)C)C1CC(=O)N(C1)Cc1ccccn1
• InChI: InChI=1S/C19H23N5O2/c1-23(11-16-9-17(22-21-16)13-5-6-13)19(26)14-8-18(25)24(10-14)12-15-4-2-3-7-20-15/h2-4,7,9,13-14H,5-6,8,10-12H2,1H3,(H,21,22)
• InChIKey: XSOQUIOZUYPCCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-5-oxo-1-(2-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.068043
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.032947
• LogD (pH = 7.4): -0.015368673
• Log P: -0.015139519
• 摩尔折射率: 96.9105 cm^3
• 极化性: 36.985493 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.38
• LOG S: -1.46
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6