N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 358068
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)NCC(N1CCOCC1)c1cnccc1
• Canonical SMILES: O=C(c1n[nH]c2c1CCCC2)NCC(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C19H25N5O2/c25-19(18-15-5-1-2-6-16(15)22-23-18)21-13-17(14-4-3-7-20-12-14)24-8-10-26-11-9-24/h3-4,7,12,17H,1-2,5-6,8-11,13H2,(H,21,25)(H,22,23)
• InChIKey: AEYPNNJERSKITK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• 别名: N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.053492
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1004732
• LogD (pH = 7.4): 1.3170604
• Log P: 1.3206562
• 摩尔折射率: 100.0817 cm^3
• 极化性: 37.705322 Å^3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.75
• LOG S: -1.16
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 5