5-amino-N-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 407086
• 分子式: C16H20ClN5O
• 平均质量: 333.8159
• 单一同位素质量: 333.13563797
• SMILES: c1(cc([nH]n1)N)C(=O)NCC(N1CCCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(N1CCCC1)CNC(=O)c1n[nH]c(c1)N
• InChI: InChI=1S/C16H20ClN5O/c17-12-5-3-11(4-6-12)14(22-7-1-2-8-22)10-19-16(23)13-9-15(18)21-20-13/h3-6,9,14H,1-2,7-8,10H2,(H,19,23)(H3,18,20,21)
• InChIKey: CNUQHAVBIHCCTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-N-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-amino-N-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-1H-pyrazole-3-carboxamide
• 别名: 5-amino-N-[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.784023
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.024526611
• LogD (pH = 7.4): 1.538559
• Log P: 1.8106884
• 摩尔折射率: 91.9499 cm^3
• 极化性: 34.437996 Å^3
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.37
• LOG S: -1.95
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 5