N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 643411
• 分子式: C18H22ClN5O2
• 平均质量: 375.85258
• 单一同位素质量: 375.14620265
• SMILES: n1(nc(c(c1C)Cl)C)CCNC(=O)C1CN(C(=O)C1)Cc1ncccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccccn1)NCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C18H22ClN5O2/c1-12-17(19)13(2)24(22-12)8-7-21-18(26)14-9-16(25)23(10-14)11-15-5-3-4-6-20-15/h3-6,14H,7-11H2,1-2H3,(H,21,26)
• InChIKey: KBUBPXSZQXOVCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.539312
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.17406231
• LogD (pH = 7.4): 0.1920476
• Log P: 0.19228187
• 摩尔折射率: 109.4313 cm^3
• 极化性: 37.732746 Å^3
• 极化表面积: 80.12 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: 1.81
• LOG S: -2.18
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6