5-(butan-2-yl)-1-(2-hydroxyethyl)-N-(1-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 393983
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c12c(nn(c1CCN(C2)C(CC)C)CCO)C(=O)NC(c1ccccc1)C
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)C(CC)C)C(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C21H30N4O2/c1-4-15(2)24-11-10-19-18(14-24)20(23-25(19)12-13-26)21(27)22-16(3)17-8-6-5-7-9-17/h5-9,15-16,26H,4,10-14H2,1-3H3,(H,22,27)
• InChIKey: VHWQCTBNHJLXLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(butan-2-yl)-1-(2-hydroxyethyl)-N-(1-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(2-hydroxyethyl)-N-(1-phenylethyl)-5-(sec-butyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-sec-butyl-1-(2-hydroxyethyl)-N-(1-phenylethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.166904
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.08166848
• LogD (pH = 7.4): 1.666942
• Log P: 2.280709
• 摩尔折射率: 119.4198 cm^3
• 极化性: 41.079628 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.16
• LOG S: -4.15
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6