N-{[1-(3-chlorophenyl)pyrrolidin-3-yl]methyl}-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 554952
• 分子式: C19H25ClN4O
• 平均质量: 360.881
• 单一同位素质量: 360.17168912
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCC1CN(c2cc(Cl)ccc2)CC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCC1CCN(C1)c1cccc(c1)Cl)C
• InChI: InChI=1S/C19H25ClN4O/c1-3-5-16-11-18(23(2)22-16)19(25)21-12-14-8-9-24(13-14)17-7-4-6-15(20)10-17/h4,6-7,10-11,14H,3,5,8-9,12-13H2,1-2H3,(H,21,25)
• InChIKey: GUTSTLDJEFYHKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-chlorophenyl)pyrrolidin-3-yl]methyl}-1-methyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[1-(3-chlorophenyl)pyrrolidin-3-yl]methyl}-2-methyl-5-propylpyrazole-3-carboxamide
• 别名: N-{[1-(3-chlorophenyl)-3-pyrrolidinyl]methyl}-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.440366
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.248738
• LogD (pH = 7.4): 3.2514236
• Log P: 3.251458
• 摩尔折射率: 113.506 cm^3
• 极化性: 38.268867 Å^3
• 极化表面积: 50.16 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: 2
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.4
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6