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

• ChemBase编号: 420951
• 分子式: C21H29N5
• 平均质量: 351.48846
• 单一同位素质量: 351.24229595
• SMILES: n1n2c(cc1CN1CCN(C3Cc4c(C3)cccc4)CCC1)CNCC2
• Canonical SMILES: C1CN(CCN(C1)C1Cc2c(C1)cccc2)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C21H29N5/c1-2-5-18-13-20(12-17(18)4-1)25-8-3-7-24(10-11-25)16-19-14-21-15-22-6-9-26(21)23-19/h1-2,4-5,14,20,22H,3,6-13,15-16H2
• InChIKey: BDIRUXPNFJFPHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,4-diazepane
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,4-diazepane
• 别名: 2-{[4-(2,3-dihydro-1H-inden-2-yl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.7049465
• LogD (pH = 7.4): -0.7017188
• Log P: 1.7506688
• 摩尔折射率: 117.4013 cm^3
• 极化性: 40.99785 Å^3
• 极化表面积: 36.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -1.64
• 极化表面积: 36.33 Å^2
• 可自由旋转的化学键: 3