4-chloro-3-{[3-(cyclohexylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1-methyl-1H-pyrazole

• ChemBase编号: 685095
• 分子式: C18H26ClN5
• 平均质量: 347.88554
• 单一同位素质量: 347.18767354
• SMILES: c12c(n[nH]c1CCN(C2)Cc1nn(cc1Cl)C)CC1CCCCC1
• Canonical SMILES: Cn1cc(c(n1)CN1CCc2c(C1)c(n[nH]2)CC1CCCCC1)Cl
• InChI: InChI=1S/C18H26ClN5/c1-23-11-15(19)18(22-23)12-24-8-7-16-14(10-24)17(21-20-16)9-13-5-3-2-4-6-13/h11,13H,2-10,12H2,1H3,(H,20,21)
• InChIKey: JZWVAXRLSLKWQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-3-{[3-(cyclohexylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1-methyl-1H-pyrazole
• IUPAC传统名: 4-chloro-3-{[3-(cyclohexylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1-methylpyrazole
• 别名: 5-[(4-chloro-1-methyl-1H-pyrazol-3-yl)methyl]-3-(cyclohexylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.757933
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7452303
• LogD (pH = 7.4): 3.0856683
• Log P: 3.2213383
• 摩尔折射率: 109.753 cm^3
• 极化性: 37.36471 Å^3
• 极化表面积: 49.74 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: 3
• 质子供体: 1
• Log P: 3.86
• LOG S: -4.03
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4