1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 673645
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: n1n2c(cc1CN1CCC(C(=O)NCc3ncccc3)CC1)CNCC2
• Canonical SMILES: O=C(C1CCN(CC1)Cc1nn2c(c1)CNCC2)NCc1ccccn1
• InChI: InChI=1S/C19H26N6O/c26-19(22-12-16-3-1-2-6-21-16)15-4-8-24(9-5-15)14-17-11-18-13-20-7-10-25(18)23-17/h1-3,6,11,15,20H,4-5,7-10,12-14H2,(H,22,26)
• InChIKey: RJAUKCUVVHHRTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• 别名: N-(2-pyridinylmethyl)-1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.904373
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.961555
• LogD (pH = 7.4): -0.82169336
• Log P: -0.19108377
• 摩尔折射率: 111.1727 cm^3
• 极化性: 38.80478 Å^3
• 极化表面积: 75.08 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: -1.63
• LOG S: -0.4
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 5