N-(1-{4-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]phenyl}-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 506225
• 分子式: C26H29N5O2
• 平均质量: 443.54076
• 单一同位素质量: 443.23212519
• SMILES: n1(ncc(c1)NC(=O)C)c1ccc(C(=O)N2CCC(N3Cc4c(CC3)cccc4)CC2)cc1
• Canonical SMILES: CC(=O)Nc1cnn(c1)c1ccc(cc1)C(=O)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C26H29N5O2/c1-19(32)28-23-16-27-31(18-23)25-8-6-21(7-9-25)26(33)29-14-11-24(12-15-29)30-13-10-20-4-2-3-5-22(20)17-30/h2-9,16,18,24H,10-15,17H2,1H3,(H,28,32)
• InChIKey: DHVUWNPEGISQDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{4-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]phenyl}-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: N-(1-{4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]phenyl}pyrazol-4-yl)acetamide
• 别名: N-[1-(4-{[4-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]carbonyl}phenyl)-1H-pyrazol-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.886593
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7833676
• LogD (pH = 7.4): 0.8373002
• Log P: 2.3859348
• 摩尔折射率: 131.5278 cm^3
• 极化性: 49.434273 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: 2.28
• LOG S: -5.6
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4