(3R,4S)-1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-4-cyclopropylpyrrolidin-3-amine

• ChemBase编号: 365913
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: c1(C(=O)N2C[C@H](C3CC3)[C@H](C2)N)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C17H26N4O/c18-15-10-21(9-14(15)11-6-7-11)17(22)13-8-19-20-16(13)12-4-2-1-3-5-12/h8,11-12,14-15H,1-7,9-10,18H2,(H,19,20)/t14-,15+/m1/s1
• InChIKey: NOWOKQNVSLCOQH-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-4-cyclopropylpyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-4-cyclopropylpyrrolidin-3-amine
• 别名: (3R*,4S*)-1-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-4-cyclopropyl-3-pyrrolidinamine

理论计算性质

JChem

• Acid pKa: 11.198932
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2603796
• LogD (pH = 7.4): -0.25579235
• Log P: 1.5927514
• 摩尔折射率: 86.6911 cm^3
• 极化性: 33.17732 Å^3
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.55
• LOG S: -2.73
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 3