1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-4-[3-(pyrrolidin-1-yl)propyl]-1,4-diazepane

• ChemBase编号: 447986
• 分子式: C19H34N6
• 平均质量: 346.51346
• 单一同位素质量: 346.28449512
• SMILES: n1n2c(cc1CN1CCN(CCCN3CCCC3)CCC1)CNCC2
• Canonical SMILES: C(CN1CCCC1)CN1CCCN(CC1)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H34N6/c1-2-7-22(6-1)8-3-9-23-10-4-11-24(14-13-23)17-18-15-19-16-20-5-12-25(19)21-18/h15,20H,1-14,16-17H2
• InChIKey: PCYCRPJMLRUEAR-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}-4-[3-(pyrrolidin-1-yl)propyl]-1,4-diazepane
• IUPAC传统名: 1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-4-[3-(pyrrolidin-1-yl)propyl]-1,4-diazepane
• 别名: 2-({4-[3-(1-pyrrolidinyl)propyl]-1,4-diazepan-1-yl}methyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -7.4701457
• LogD (pH = 7.4): -3.1516345
• Log P: 0.12228059
• 摩尔折射率: 115.4794 cm^3
• 极化性: 40.443054 Å^3
• 极化表面积: 39.57 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: 5
• 质子供体: 1
• Log P: -0.17
• LOG S: -0.57
• 极化表面积: 39.57 Å^2
• 可自由旋转的化学键: 6