3-(4-{2-[(4-methylpiperidin-1-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-1H-1,2,3-triazol-1-yl)propan-1-amine

• ChemBase编号: 516595
• 分子式: C19H30N8O
• 平均质量: 386.4945
• 单一同位素质量: 386.25425762
• SMILES: c1(nnn(c1)CCCN)C(=O)N1Cc2n(nc(c2)CN2CCC(CC2)C)CC1
• Canonical SMILES: NCCCn1nnc(c1)C(=O)N1CCn2c(C1)cc(n2)CN1CCC(CC1)C
• InChI: InChI=1S/C19H30N8O/c1-15-3-7-24(8-4-15)12-16-11-17-13-25(9-10-27(17)22-16)19(28)18-14-26(23-21-18)6-2-5-20/h11,14-15H,2-10,12-13,20H2,1H3
• InChIKey: UADCEZAYDZHSLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{2-[(4-methylpiperidin-1-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-1H-1,2,3-triazol-1-yl)propan-1-amine
• IUPAC传统名: 3-(4-{2-[(4-methylpiperidin-1-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-1,2,3-triazol-1-yl)propan-1-amine
• 别名: 3-(4-{[2-[(4-methyl-1-piperidinyl)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]carbonyl}-1H-1,2,3-triazol-1-yl)-1-propanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.0826287
• LogD (pH = 7.4): -3.0479214
• Log P: 0.028111955
• 摩尔折射率: 130.769 cm^3
• 极化性: 40.977592 Å^3
• 极化表面积: 98.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.96
• LOG S: -1.65
• 极化表面积: 98.1 Å^2
• 可自由旋转的化学键: 6