2-methyl-3-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-4,5,6,7-tetrahydro-2H-indazole

• ChemBase编号: 738812
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(n(nc2c1CCCC2)C)C(=O)N1CCC(c2cc(n[nH]2)C(C)C)CC1
• Canonical SMILES: O=C(c1n(C)nc2c1CCCC2)N1CCC(CC1)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C20H29N5O/c1-13(2)17-12-18(22-21-17)14-8-10-25(11-9-14)20(26)19-15-6-4-5-7-16(15)23-24(19)3/h12-14H,4-11H2,1-3H3,(H,21,22)
• InChIKey: VSBAJNUJGNUAPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-4,5,6,7-tetrahydro-2H-indazole
• IUPAC传统名: 3-[4-(5-isopropyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-2-methyl-4,5,6,7-tetrahydroindazole
• 别名: 3-{[4-(3-isopropyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-2-methyl-4,5,6,7-tetrahydro-2H-indazole

理论计算性质

JChem

• Acid pKa: 14.736057
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.736714
• LogD (pH = 7.4): 2.7375715
• Log P: 2.7375824
• 摩尔折射率: 114.9895 cm^3
• 极化性: 38.547436 Å^3
• 极化表面积: 66.81 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: 1.85
• LOG S: -3.37
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3