N-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-1H-indazole-3-carboxamide

• ChemBase编号: 555485
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(n[nH]c2c1cccc2)C(=O)Nc1ccc(OC2CCN(CC2)C)cc1
• Canonical SMILES: CN1CCC(CC1)Oc1ccc(cc1)NC(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C20H22N4O2/c1-24-12-10-16(11-13-24)26-15-8-6-14(7-9-15)21-20(25)19-17-4-2-3-5-18(17)22-23-19/h2-9,16H,10-13H2,1H3,(H,21,25)(H,22,23)
• InChIKey: IVVVCQOGXUHGRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-1H-indazole-3-carboxamide
• IUPAC传统名: N-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-1H-indazole-3-carboxamide
• 别名: N-{4-[(1-methyl-4-piperidinyl)oxy]phenyl}-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.85548
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.29633898
• LogD (pH = 7.4): 1.4375949
• Log P: 2.445859
• 摩尔折射率: 103.1489 cm^3
• 极化性: 39.795525 Å^3
• 极化表面积: 70.25 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: 2
• Log P: 3.03
• LOG S: -4.34
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 4