N-[(1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl)methyl]cyclohexanecarboxamide

• ChemBase编号: 756683
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: n1(ncc(c1)CN1CC(CNC(=O)C2CCCCC2)CC1)C(C)C
• Canonical SMILES: O=C(C1CCCCC1)NCC1CCN(C1)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C19H32N4O/c1-15(2)23-14-17(11-21-23)13-22-9-8-16(12-22)10-20-19(24)18-6-4-3-5-7-18/h11,14-16,18H,3-10,12-13H2,1-2H3,(H,20,24)
• InChIKey: DTMAIOWUKJDDDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl)methyl]cyclohexanecarboxamide
• IUPAC传统名: N-({1-[(1-isopropylpyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)cyclohexanecarboxamide
• 别名: N-({1-[(1-isopropyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.5929365
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.29066017
• LogD (pH = 7.4): 1.4831645
• Log P: 2.317001
• 摩尔折射率: 108.8175 cm^3
• 极化性: 37.79347 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 1.7
• LOG S: -3.08
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6