(3S,5S)-1-methyl-5-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}pyrrolidin-3-amine

• ChemBase编号: 728547
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)[C@H]2N(C[C@H](C2)N)C)CC1)c1cc(ccc1)C
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)C)C
• InChI: InChI=1S/C21H29N5O/c1-14-4-3-5-16(10-14)18-12-23-24-20(18)15-6-8-26(9-7-15)21(27)19-11-17(22)13-25(19)2/h3-5,10,12,15,17,19H,6-9,11,13,22H2,1-2H3,(H,23,24)/t17-,19-/m0/s1
• InChIKey: LTERVPVUABTTRH-HKUYNNGSSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S)-1-methyl-5-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}pyrrolidin-3-amine
• IUPAC传统名: (3S,5S)-1-methyl-5-{4-[4-(3-methylphenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}pyrrolidin-3-amine
• 别名: (3S,5S)-1-methyl-5-({4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)pyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 14.289857
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.03825
• LogD (pH = 7.4): -0.70215946
• Log P: 1.249804
• 摩尔折射率: 108.5549 cm^3
• 极化性: 42.930668 Å^3
• 极化表面积: 78.25 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: 1.98
• LOG S: -3.57
• 极化表面积: 78.25 Å^2
• 可自由旋转的化学键: 3