(3R,4S)-4-cyclopropyl-1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-amine

• ChemBase编号: 324289
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: c1(C(=O)N2C[C@H](C3CC3)[C@H](C2)N)n(nc(c1)CC(C)C)C
• Canonical SMILES: CC(Cc1cc(n(n1)C)C(=O)N1C[C@@H]([C@H](C1)N)C1CC1)C
• InChI: InChI=1S/C16H26N4O/c1-10(2)6-12-7-15(19(3)18-12)16(21)20-8-13(11-4-5-11)14(17)9-20/h7,10-11,13-14H,4-6,8-9,17H2,1-3H3/t13-,14+/m1/s1
• InChIKey: BTJHSUNLSMHNLF-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8980592
• LogD (pH = 7.4): -0.8934588
• Log P: 1.0809966
• 摩尔折射率: 94.3589 cm^3
• 极化性: 31.984854 Å^3
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.13
• LOG S: -2.74
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 4