N-[(1-cyclopentylpyrrolidin-3-yl)methyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 398622
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCC1CN(CC1)C1CCCC1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCC1CCN(C1)C1CCCC1)C)C
• InChI: InChI=1S/C19H32N4O/c1-14(2)10-16-11-18(22(3)21-16)19(24)20-12-15-8-9-23(13-15)17-6-4-5-7-17/h11,14-15,17H,4-10,12-13H2,1-3H3,(H,20,24)
• InChIKey: SNLIIBNWVITOAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpyrrolidin-3-yl)methyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(1-cyclopentylpyrrolidin-3-yl)methyl]-2-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-[(1-cyclopentyl-3-pyrrolidinyl)methyl]-3-isobutyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.438558
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0652686
• LogD (pH = 7.4): -0.18511166
• Log P: 2.3980138
• 摩尔折射率: 109.1645 cm^3
• 极化性: 37.506607 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: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.68
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6