2-[1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 524582
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)N1CCC(N2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H26N4O/c26-21(20-13-19(22-23-20)16-5-6-16)24-11-8-18(9-12-24)25-10-7-15-3-1-2-4-17(15)14-25/h1-4,13,16,18H,5-12,14H2,(H,22,23)
• InChIKey: MZUJSRSFBCFZPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.757624
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9660109
• LogD (pH = 7.4): 0.6570498
• Log P: 1.8516314
• 摩尔折射率: 103.8587 cm^3
• 极化性: 39.00528 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.23
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3