N-{1-[1-(1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopentanecarboxamide

• ChemBase编号: 415148
• 分子式: C24H32N4O
• 平均质量: 392.53708
• 单一同位素质量: 392.25761166
• SMILES: c1(n(ncc1)C1CCN(C2Cc3c(CC2)cccc3)CC1)NC(=O)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccnn1C1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H32N4O/c29-24(19-6-2-3-7-19)26-23-11-14-25-28(23)21-12-15-27(16-13-21)22-10-9-18-5-1-4-8-20(18)17-22/h1,4-5,8,11,14,19,21-22H,2-3,6-7,9-10,12-13,15-17H2,(H,26,29)
• InChIKey: JXKDEAJPLGPHRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopentanecarboxamide
• IUPAC传统名: N-{2-[1-(1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-4-yl]pyrazol-3-yl}cyclopentanecarboxamide
• 别名: N-{1-[1-(1,2,3,4-tetrahydro-2-naphthalenyl)-4-piperidinyl]-1H-pyrazol-5-yl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.441476
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.61113113
• LogD (pH = 7.4): 1.9393846
• Log P: 3.9812055
• 摩尔折射率: 128.0784 cm^3
• 极化性: 44.66062 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 3.49
• LOG S: -6.34
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4