N-[(1S,2R)-2-(cyclohexylamino)cyclobutyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 334250
• 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)N[C@@H]1[C@H](NC2CCCCC2)CC1
• Canonical SMILES: CC(Cc1cc(n(n1)C)C(=O)N[C@H]1CC[C@H]1NC1CCCCC1)C
• InChI: InChI=1S/C19H32N4O/c1-13(2)11-15-12-18(23(3)22-15)19(24)21-17-10-9-16(17)20-14-7-5-4-6-8-14/h12-14,16-17,20H,4-11H2,1-3H3,(H,21,24)/t16-,17+/m1/s1
• InChIKey: NMRVDNRBWYSDOK-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-(cyclohexylamino)cyclobutyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(1S,2R)-2-(cyclohexylamino)cyclobutyl]-2-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-[(1S*,2R*)-2-(cyclohexylamino)cyclobutyl]-3-isobutyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.525603
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.2967294
• LogD (pH = 7.4): 0.45073462
• Log P: 2.9191158
• 摩尔折射率: 107.802 cm^3
• 极化性: 37.50659 Å^3
• 极化表面积: 58.95 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: 2
• Log P: 2.19
• LOG S: -3.5
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 6