N-{1-[1-(2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopropanecarboxamide

• ChemBase编号: 333063
• 分子式: C23H29N5O2
• 平均质量: 407.50866
• 单一同位素质量: 407.23212519
• SMILES: c1(n(ncc1)C1CCN(C(=O)C2N(Cc3c(C2)cccc3)C)CC1)NC(=O)C1CC1
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)N1CCC(CC1)n1nccc1NC(=O)C1CC1
• InChI: InChI=1S/C23H29N5O2/c1-26-15-18-5-3-2-4-17(18)14-20(26)23(30)27-12-9-19(10-13-27)28-21(8-11-24-28)25-22(29)16-6-7-16/h2-5,8,11,16,19-20H,6-7,9-10,12-15H2,1H3,(H,25,29)
• InChIKey: YZLVZWNPPOIMOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopropanecarboxamide
• IUPAC传统名: N-{2-[1-(2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)piperidin-4-yl]pyrazol-3-yl}cyclopropanecarboxamide
• 别名: N-(1-{1-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)carbonyl]-4-piperidinyl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.441411
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.13069846
• LogD (pH = 7.4): 1.3927104
• Log P: 1.6294203
• 摩尔折射率: 127.2957 cm^3
• 极化性: 44.257492 Å^3
• 极化表面积: 70.47 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: 5
• 质子供体: 1
• Log P: 1.12
• LOG S: -4.45
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4