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

• ChemBase编号: 400796
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: c1(C(=O)N2C[C@H](C3CC3)[C@H](C2)N)cc(n[nH]1)c1ncccc1
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1[nH]nc(c1)c1ccccn1
• InChI: InChI=1S/C16H19N5O/c17-12-9-21(8-11(12)10-4-5-10)16(22)15-7-14(19-20-15)13-3-1-2-6-18-13/h1-3,6-7,10-12H,4-5,8-9,17H2,(H,19,20)/t11-,12+/m1/s1
• InChIKey: OAEPQEBKGRIBKB-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.726651
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3786004
• LogD (pH = 7.4): -1.3537885
• Log P: -0.29316902
• 摩尔折射率: 83.0102 cm^3
• 极化性: 32.996143 Å^3
• 极化表面积: 87.9 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: 4
• 质子供体: 2
• Log P: -1.02
• LOG S: -1.81
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 3